4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H24BCl2NO4 — CID 66789021

IUPAC4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CN(C(=O)O)CC3c2ccc(Cl)c(Cl)c2)OC1(C)C
InChIInChI=1S/C22H24BCl2NO4/c1-21(2)22(3,4)30-23(29-21)15-6-7-16-14(9-15)11-26(20(27)28)12-17(16)13-5-8-18(24)19(25)10-13/h5-10,17H,11-12H2,1-4H3,(H,27,28)
InChIKeyDSKFTULVBNXMAC-UHFFFAOYSA-N
MW448.16 g/mol
LogP4.92
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 66789021) has the molecular formula C22H24BCl2NO4 and a molecular weight of 448.16 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID66789021
Molecular FormulaC22H24BCl2NO4
Molecular Weight448.16 g/mol
Exact Mass447.12
IUPAC Name4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CN(C(=O)O)CC3c2ccc(Cl)c(Cl)c2)OC1(C)C
InChIInChI=1S/C22H24BCl2NO4/c1-21(2)22(3,4)30-23(29-21)15-6-7-16-14(9-15)11-26(20(27)28)12-17(16)13-5-8-18(24)19(25)10-13/h5-10,17H,11-12H2,1-4H3,(H,27,28)
InChIKeyDSKFTULVBNXMAC-UHFFFAOYSA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.16
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 66788241
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836707
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
CID 176731186
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232
1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone
CID 172552427
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923263
tert-butyl (5S)-5-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-oxoethyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 157403464
(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 174215214
(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174054978

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 66789021) is 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC1(C)OB(c2ccc3c(c2)CN(C(=O)O)CC3c2ccc(Cl)c(Cl)c2)OC1(C)C.
What is the InChIKey of 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DSKFTULVBNXMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BCl2NO4/c1-21(2)22(3,4)30-23(29-21)15-6-7-16-14(9-15)11-26(20(27)28)12-17(16)13-5-8-18(24)19(25)10-13/h5-10,17H,11-12H2,1-4H3,(H,27,28).
What are the key properties of 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 448.16 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 66789021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).